Known targets — ChEMBL curated mechanism
ABCC9ABL1ACEACHEACVR1ADORA1ADORA2AADORA2BADORA3ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALOX5ATP4AATP4BBCRBTKCACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNB1CHRNDCHRNECHRNGCRBNCUL4ACXCR1CXCR2DDB1DDCDHFRDPP4DRD2DRD3DRD4EGFRERBB2ERBB4ESR1ESR2FDPSFKBP1AFLT1FLT3FLT4GARTGHSRGRIA1GRIA2GRIA3GRIA4GRIK1GRIK2GRIK3GRIK4GRIK5GRIN2AGSK3AGSK3BHDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IDH1IDH2IMPA1ITGA2BITGB3JAK1JAK2JAK3KCNJ11KCNK3KCNK9KDRKITMEN1METMMP1MMP13MMP7MMP8NANOD2NS5bODC1OPG057OPRD1OPRK1OPRM1PPARP1PARP2PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PKLRPPARDPPATPTGS1PTGS2RBX1ROCK1ROCK2RRM1RRM2RRM2BSCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC10A2SLC5A2SLC6A2SLC6A3SLC6A4SLC9A3SYKTACR1THRATHRBTOP1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYK2TYMSVDRampCblablaT-3blaT-4blaT-5blaT-6blaUOE-1dacAdacBdacCfolAfolPftsIgyrAgyrBileSmecAmrcAmrcBmrdAparCparEpbp2pbp4pbpApbpFrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUthyAykgMykgO
The experimentally established mechanism targets of Water. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | PDE4A known ✓ | P27815 | 8/20 | 0.68 |
| ▸ | PDE4B known ✓ | Q07343 | 8/20 | 0.68 |
| ▸ | PDE4C known ✓ | Q08493 | 8/20 | 0.68 |
| ▸ | PDE4D known ✓ | Q08499 | 8/20 | 0.68 |
| ▸ | ADORA2B known ✓ | P29275 | 8/20 | 0.68 |
| ▸ | ADORA2A known ✓ | P29274 | 6/20 | 0.68 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 5/20 | 0.62 |
| ▸ | PIK3CD known ✓ | O00329 | 1/20 | 0.61 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.61 |
| ▸ | CFTR | P13569 | 1/20 | 0.63 |
| ▸ | ALPL | P05186 | 1/20 | 0.61 |
| ▸ | TMIGD3 | P0DMS9 | 1/20 | 0.61 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.61 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.61 |
| ▸ | ATAD2 | Q6PL18 | 1/20 | 0.59 |
| ▸ | LMNA | P02545 | 1/20 | 0.56 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.56 |
| ▸ | MAPT | P10636 | 1/20 | 0.56 |
| ▸ | CHIT1 | Q13231 | 1/20 | 0.55 |
| ▸ | CHIA | Q9BZP6 | 1/20 | 0.55 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| SCHEMBL29528626 | 0.99 | PDE4A (0.69) | PDE4APDE4BPDE4CPDE4DADORA2B | |
| SCHEMBL17609557 | 0.87 | PDE4A (0.76) | PDE4APDE4BPDE4CPDE4DADORA2B | |
| SCHEMBL28325550 | 0.86 | PDE4A (0.68) | PDE4APDE4BPDE4CPDE4DADORA2B | |
| SCHEMBL29839274 | 0.86 | PDE4A (0.76) | PDE4APDE4BPDE4CPDE4DADORA2B | |
| SCHEMBL30617922 | 0.85 | PDE4A (0.66) | PDE4APDE4BPDE4CPDE4DADORA2B | |
| SCHEMBL30617921 | 0.85 | PDE4A (0.66) | PDE4APDE4BPDE4CPDE4DADORA2B | |
| SCHEMBL28325555 | 0.85 | PDE4A (0.70) | PDE4APDE4BPDE4CPDE4DADORA2B | |
| SCHEMBL29081048 | 0.84 | PDE4A (0.70) | PDE4APDE4BPDE4CPDE4DADORA2B | |
| SCHEMBL29052513 | 0.84 | PDE4A (0.73) | PDE4APDE4BPDE4CPDE4DADORA2B | |
| SCHEMBL11293447 | 0.84 | PDE4A (0.71) | PDE4APDE4BPDE4CPDE4DADORA2B |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-102827165-B | Method for directionally preparing theophylline-saccharin eutectic through membrane technology | UNIV TIANJIN | 2014-05-28 | — | — | CN | disclosed |
| CN-102827165-A | Method for directionally preparing theophylline-saccharin eutectic through membrane technology | UNIV TIANJIN | 2012-12-19 | — | — | CN | disclosed |